(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one

C33H34N2O2S — CID 135707469

About (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135707469) has the molecular formula C33H34N2O2S and a molecular weight of 522.71 g/mol. Its IUPAC name is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135707469
• Molecular Formula: C33H34N2O2S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.23
• IUPAC Name: (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccc(SC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1ccccc1C
• InChI: InChI=1S/C33H34N2O2S/c1-20-10-12-23(13-11-20)31(37)30-28(22-14-16-24(38-5)17-15-22)29-26(18-33(3,4)19-27(29)36)35(32(30)34)25-9-7-6-8-21(25)2/h6-17,28,34,37H,18-19H2,1-5H3/b31-30+,34-32-
• InChIKey: SETFHNGWOIXSEI-YRWJTWMZSA-N
• XLogP: 8.22
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one (CID 135707469) is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one.

What is the SMILES notation for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one?

The canonical SMILES for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccc(SC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1ccccc1C.

What is the InChIKey of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one?

The InChIKey is SETFHNGWOIXSEI-YRWJTWMZSA-N. The full InChI is InChI=1S/C33H34N2O2S/c1-20-10-12-23(13-11-20)31(37)30-28(22-14-16-24(38-5)17-15-22)29-26(18-33(3,4)19-27(29)36)35(32(30)34)25-9-7-6-8-21(25)2/h6-17,28,34,37H,18-19H2,1-5H3/b31-30+,34-32-.

What are the key properties of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one?

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 522.71 g/mol, XLogP of 8.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methylphenyl)-4-(4-methylsulfanylphenyl)-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135707469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).